Information card for entry 7027102

Structure parameters

• Chemical name: [Ti{N(Tol)C(O)O}(Me4taa)]
• Formula: C30 H28 N5 O2 Ti
• Calculated formula: C30 H29 N5 O2 Ti
• SMILES: [Ti]1234(N5C(=CC(=[N]1c1ccccc1N3C(=CC(=[N]2c1c5cccc1)C)C)C)C)N(C(=O)O4)c1ccc(cc1)C
• Title of publication: Cycloaddition reactions of titanium and zirconium imido, oxo and hydrazido complexes supported by tetraaza macrocyclic ligands ‡
• Authors of publication: Blake, Alexander J.; McInnes, Jacqueline M.; Mountford, Philip; Nikonov, Georgii I.; Swallow, Daniel; Watkin, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 3
• Pages of publication: 379
• a: 8.92 ± 0.002 Å
• b: 12.903 ± 0.003 Å
• c: 13.55 ± 0.01 Å
• α: 67.19 ± 0.04°
• β: 76.02 ± 0.04°
• γ: 73.68 ± 0.02°
• Cell volume: 1364.1 ± 1.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.0736
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No